Molecular structure and order of hexaoctyloxy-rufigallol in the solid and columnar phases: Analysis of H-2-C-13 dipolar and C-13 chemical-shift interactions
2003 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 119, no 1, 413-422 p.Article in journal (Refereed) Published
We report a C-13 NMR investigation of 1,2,3,5,6,7-hexaoctyloxy-rufigallol in the solid and columnar phases using various H-2- and C-13-labeled isotopomers. The measurements were performed under both static and magic-angle spinning conditions. The conformations of the aliphatic side chains were derived from an analysis of H-2-C-13 dipolar and C-13 chemical-shift interactions. The nonequivalent chains exhibit significantly different structural behavior in both solid and columnar phase. It emerged that one of the side chains adopts an in-plane structure, while the other two chains prefer antiparallel out-of-plane conformations. Quantum-chemical calculations of the C-13 chemical-shift tensors were also carried out. These calculations support the experimental findings.
Place, publisher, year, edition, pages
2003. Vol. 119, no 1, 413-422 p.
nuclear-magnetic-resonance, discotic liquid-crystal, local-field nmr, magic-angle, rotating solids, state nmr, side-chains, mesophase, dynamics, triphenylenes
IdentifiersURN: urn:nbn:se:kth:diva-22598DOI: 10.1063/1.1576753ISI: 000183585400048OAI: oai:DiVA.org:kth-22598DiVA: diva2:341296
QC 201005252010-08-102010-08-10Bibliographically approved